2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3,5-dimethyl-1H-indole

• ChemBase ID: 865498
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H22N2O2/c1-13-7-8-18-17(11-13)14(2)20(22-18)21(24)23-10-9-19(23)15-5-4-6-16(12-15)25-3/h4-8,11-12,19,22H,9-10H2,1-3H3
• InChIKey: QZNYXDJTUJTRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3,5-dimethyl-1H-indole
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}-3,5-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.6186 cm^3
• Polarizability: 38.826244 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.735572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.831848
• LogD (pH = 7.4): 3.8318477
• Log P: 3.831848

供应商提供(Chembridge)

• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.65